4,6-DIMETHOXY-2-ISOPROPENYL-2,3-DIHYDROBENZOFURAN


Source	Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

Structure


InChI Key	LARLKGWCSHGPBQ-UHFFFAOYSA-N
Smiles	COc1cc(OC)c2CC(Oc2c1)C(=C)C
InChI	InChI=1S/C13H16O3/c1-8(2)11-7-10-12(15-4)5-9(14-3)6-13(10)16-11/h5-6,11H,1,7H2,2-4H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C13H16O3
Molecular Weight	220.26
AlogP	2.95
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	3.0
Polar Surface Area	27.69
Molecular species	None
Aromatic Rings	1.0
Heavy Atoms	16.0

Assay Description	Organism	Bioactivity	Reference
Lipophilicity of the compound assessed as retardation factor using hexane-ethyl acetate solvent system (5:2) on silica gel TLC plate system	None	0.82
Antifeedant activity against Spodoptera litura third-instar larvae fed on compound treated fresh sweet potato leaves by dual choice leaf disk assay	Spodoptera litura	7.28		Antifeedant activity against Spodoptera litura third-instar larvae fed on compound treated fresh sweet potato leaves by dual choice leaf disk assay	Spodoptera litura	5.3 10'-8mol/cm2

Cross References

Resources	Reference
ChEMBL	CHEMBL2272803
SureChEMBL	SCHEMBL8012817

CONTENTS


PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).